tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate

C28H36F3N3O3 — CID 68815760

IUPACtert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(COc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C28H36F3N3O3/c1-27(2,3)37-26(35)34-15-13-33(14-16-34)22-10-9-21(32-18-22)19-36-23-11-12-24(20-7-5-4-6-8-20)25(17-23)28(29,30)31/h9-12,17-18,20H,4-8,13-16,19H2,1-3H3
InChIKeyFZBJCUBWCPYKJR-UHFFFAOYSA-N
MW519.61 g/mol
LogP6.78
Rot. Bonds5

About tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 68815760) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID68815760
Molecular FormulaC28H36F3N3O3
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC Nametert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(COc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C28H36F3N3O3/c1-27(2,3)37-26(35)34-15-13-33(14-16-34)22-10-9-21(32-18-22)19-36-23-11-12-24(20-7-5-4-6-8-20)25(17-23)28(29,30)31/h9-12,17-18,20H,4-8,13-16,19H2,1-3H3
InChIKeyFZBJCUBWCPYKJR-UHFFFAOYSA-N
XLogP6.78
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

3-{6-[(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-3-pyridinyl}-1,3-oxazolidin-2-one
CID 10339677
N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperidine-1-carboxamide
CID 145977816
1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57404021
Tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
CID 154644681
4-(3-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
CID 25243828
(1-(3-(7-((5-(2-Fluorophenyl)pyridin-2-yl)methoxy)-1,2,3,4-tetrahydronaphthalen-1-yl)propyl)piperidin-3-yl)methanol
CID 44438473
N-ethyl-N-(6-methoxy-3-pyridinyl)-2-naphthalen-2-yloxyacetamide
CID 46883887
4-[2-[4-[4-(2,4-Difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine
CID 56834583
2-[(3-Fluoro-2-pyridinyl)methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162656165
6-[4-[3-(Difluoromethoxy)pyridin-2-yl]oxy-2-methylphenyl]-1,5-dimethylpyrazin-2-one
CID 112500029
1,5-Dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidin-2-one
CID 112500031
N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine
CID 121413416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate (CID 68815760) is tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(COc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FZBJCUBWCPYKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c1-27(2,3)37-26(35)34-15-13-33(14-16-34)22-10-9-21(32-18-22)19-36-23-11-12-24(20-7-5-4-6-8-20)25(17-23)28(29,30)31/h9-12,17-18,20H,4-8,13-16,19H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 68815760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).